000140131 001__ 140131
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000140131 0247_ $$2pmid$$apmid:22440859
000140131 0247_ $$2doi$$a10.1016/j.ejmech.2012.02.050
000140131 0247_ $$2ISSN$$a1768-3254
000140131 0247_ $$2ISSN$$a0223-5234
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000140131 037__ $$aPHPPUBDB-24637
000140131 041__ $$aeng
000140131 082__ $$a610
000140131 1001_ $$aCapkauskaite, E.
000140131 1101_ $$aDESY$$bEuropean Molecular Biology Laboratory
000140131 245__ $$aDesign of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases.
000140131 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2012
000140131 300__ $$a259-70
000140131 3367_ $$00$$2EndNote$$aJournal Article
000140131 3367_ $$2BibTeX$$aARTICLE
000140131 3367_ $$2DRIVER$$aarticle
000140131 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$mjournal
000140131 440_0 $$0PERI:(DE-600)2005170-0$$aEur. J. Med. Chem.$$v51$$x0223-5234
000140131 500__ $$3Converted on 2013-05-30 09:38
000140131 500__ $$3Converted on 2013-06-21 19:21
000140131 520__ $$aA series of [(2-pyrimidinylthio)acetyl]benzenesulfonamides were designed and synthesized. Their binding affinities as inhibitors of several recombinant human carbonic anhydrase (CA) isozymes were determined by isothermal titration calorimetry (ITC) and thermal shift assay (TSA). A group of compounds containing a chlorine atom in the benzenesulfonamide ring were found to exhibit higher selectivity but lower binding affinity toward tested CAs. The crystal structures of selected compounds in complex with CA II were determined to atomic resolution. Docking studies were performed to compare the binding modes of experimentally determined crystallographic structures with computational prediction of the pyrimidine derivative binding to CA II. Several compounds bound to select CAs with single-digit nanomolar affinities and could be used as leads for inhibitor development toward a select CA isozyme.
000140131 536__ $$0G:(DE-H253)POF2-No-Ref-20130405$$aFS Beamline without reference (POF2-544)$$cPOF2-544$$fPOF II$$x0
000140131 588__ $$aDataset connected to Pubmed
000140131 650_2 $$2MeSH$$aCarbonic Anhydrase Inhibitors: chemical synthesis
000140131 650_2 $$2MeSH$$aCarbonic Anhydrase Inhibitors: chemistry
000140131 650_2 $$2MeSH$$aCarbonic Anhydrase Inhibitors: pharmacology
000140131 650_2 $$2MeSH$$aCarbonic Anhydrases: chemistry
000140131 650_2 $$2MeSH$$aCarbonic Anhydrases: metabolism
000140131 650_2 $$2MeSH$$aCatalytic Domain
000140131 650_2 $$2MeSH$$aDrug Design
000140131 650_2 $$2MeSH$$aHumans
000140131 650_2 $$2MeSH$$aModels, Molecular
000140131 650_2 $$2MeSH$$aSulfonamides: chemical synthesis
000140131 650_2 $$2MeSH$$aSulfonamides: chemistry
000140131 650_2 $$2MeSH$$aSulfonamides: pharmacology
000140131 650_7 $$00$$2NLM Chemicals$$aCarbonic Anhydrase Inhibitors
000140131 650_7 $$00$$2NLM Chemicals$$aSulfonamides
000140131 650_7 $$098-10-2$$2NLM Chemicals$$abenzenesulfonamide
000140131 650_7 $$0EC 4.2.1.1$$2NLM Chemicals$$aCarbonic Anhydrases
000140131 693__ $$0EXP:(DE-H253)Unknown-BL-20150101$$6EXP:(DE-H253)Unknown-BL-20150101$$fUnknown DESY Beamline$$x0
000140131 7001_ $$aZubriene, A.
000140131 7001_ $$aBaranauskiene, L.
000140131 7001_ $$aTamulaitiene, G.
000140131 7001_ $$aManakova, E.
000140131 7001_ $$aKairys, V.
000140131 7001_ $$aGrazulis, S.
000140131 7001_ $$aTumkevicius, S.
000140131 7001_ $$aMatulis, D.
000140131 773__ $$0PERI:(DE-600)2005170-0$$a10.1016/j.ejmech.2012.02.050$$gVol. 51, p. 259-70$$p259-70$$q51<259-70$$tEuropean journal of medicinal chemistry$$v51$$x0223-5234$$y2012
000140131 909CO $$ooai:bib-pubdb1.desy.de:140131$$pVDB
000140131 9101_ $$0I:(DE-HGF)0$$aExternes Institut$$kExtern
000140131 9131_ $$0G:(DE-HGF)POF2-544$$1G:(DE-HGF)POF2-540$$2G:(DE-HGF)POF2-500$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$9G:(DE-H253)POF2-No-Ref-20130405$$aDE-H253$$bStruktur der Materie$$lForschung mit Photonen, Neutronen, Ionen$$vIn-house Research with PNI$$x0
000140131 9141_ $$a(c) Elsevier. Code P. Bitte nach post-referee volltext fragen.$$y2012
000140131 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
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000140131 915__ $$0StatID:(DE-HGF)1$$2StatID$$aNo Author Disambiguation
000140131 920_1 $$iExperiments with synchrotron radiation$$kHASYLAB
000140131 9201_ $$0I:(DE-H253)EMBL_-2012_-20130307$$kEMBL$$lEuropean Molecular Biology Laboratory$$x0
000140131 920__ $$k001
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000140131 980__ $$aI:(DE-H253)EMBL_-2012_-20130307
000140131 980__ $$aConvertedRecord